2-(1,3-benzodioxol-5-ylamino)-N-(2-tert-butylphenyl)pyrimidine-5-carboxamide

C22H22N4O3 — CID 109268216

IUPAC2-(1,3-benzodioxol-5-ylamino)-N-(2-tert-butylphenyl)pyrimidine-5-carboxamide
SMILESCC(C)(C)c1ccccc1NC(=O)c1cnc(Nc2ccc3c(c2)OCO3)nc1
InChIInChI=1S/C22H22N4O3/c1-22(2,3)16-6-4-5-7-17(16)26-20(27)14-11-23-21(24-12-14)25-15-8-9-18-19(10-15)29-13-28-18/h4-12H,13H2,1-3H3,(H,26,27)(H,23,24,25)
InChIKeyPFVHGCKRNKVMQV-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.50
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylamino)-N-(2-tert-butylphenyl)pyrimidine-5-carboxamide

2-(1,3-benzodioxol-5-ylamino)-N-(2-tert-butylphenyl)pyrimidine-5-carboxamide (PubChem CID 109268216) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-N-(2-tert-butylphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-N-(2-tert-butylphenyl)pyrimidine-5-carboxamide
PubChem CID109268216
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-N-(2-tert-butylphenyl)pyrimidine-5-carboxamide
SMILESCC(C)(C)c1ccccc1NC(=O)c1cnc(Nc2ccc3c(c2)OCO3)nc1
InChIInChI=1S/C22H22N4O3/c1-22(2,3)16-6-4-5-7-17(16)26-20(27)14-11-23-21(24-12-14)25-15-8-9-18-19(10-15)29-13-28-18/h4-12H,13H2,1-3H3,(H,26,27)(H,23,24,25)
InChIKeyPFVHGCKRNKVMQV-UHFFFAOYSA-N
XLogP4.50
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(1,3-benzodioxol-5-ylamino)-N-(2-tert-butylphenyl)pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(1,3-benzodioxol-5-ylamino)-N-(2-tert-butylphenyl)pyridine-3-carboxamide
CID 109163145
2-(1,3-benzodioxol-5-ylamino)-N-(2-chlorophenyl)pyrimidine-5-carboxamide
CID 109268628
N-(2-tert-butylphenyl)-2-(3,4-difluoroanilino)pyrimidine-5-carboxamide
CID 109268225
2-anilino-N-(1,3-benzodioxol-5-yl)pyrimidine-5-carboxamide
CID 109265250
N-(2-tert-butylphenyl)-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide
CID 109268205
N-(2-tert-butylphenyl)-2-(4-methoxyanilino)pyrimidine-5-carboxamide
CID 109268208
2-(1,3-benzodioxol-5-ylamino)-N-(3,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109266736
2-(1,3-benzodioxol-5-ylamino)-N-benzylpyrimidine-5-carboxamide
CID 109255345
2-(1,3-benzodioxol-5-ylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 109248596
2-(1,3-benzodioxol-5-ylamino)-N-(3,4-difluorophenyl)pyrimidine-5-carboxamide
CID 109270459
N-(1,3-benzodioxol-5-yl)-2-(3,4-difluoroanilino)pyrimidine-5-carboxamide
CID 109270447
N-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)pyrimidine-5-carboxamide
CID 109268567

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-(2-tert-butylphenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-(2-tert-butylphenyl)pyrimidine-5-carboxamide (CID 109268216) is 2-(1,3-benzodioxol-5-ylamino)-N-(2-tert-butylphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-N-(2-tert-butylphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-N-(2-tert-butylphenyl)pyrimidine-5-carboxamide is CC(C)(C)c1ccccc1NC(=O)c1cnc(Nc2ccc3c(c2)OCO3)nc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-N-(2-tert-butylphenyl)pyrimidine-5-carboxamide?
The InChIKey is PFVHGCKRNKVMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-22(2,3)16-6-4-5-7-17(16)26-20(27)14-11-23-21(24-12-14)25-15-8-9-18-19(10-15)29-13-28-18/h4-12H,13H2,1-3H3,(H,26,27)(H,23,24,25).
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-N-(2-tert-butylphenyl)pyrimidine-5-carboxamide?
2-(1,3-benzodioxol-5-ylamino)-N-(2-tert-butylphenyl)pyrimidine-5-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylamino)-N-(2-tert-butylphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109268216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).